3-N-[3-fluoro-4-(4-fluorophenyl)-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine

C15H10F5N5 — CID 118632506

IUPAC3-N-[3-fluoro-4-(4-fluorophenyl)-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine
SMILESNc1nc(Nc2cc(F)c(-c3ccc(F)cc3)c(C(F)(F)F)c2)n[nH]1
InChIInChI=1S/C15H10F5N5/c16-8-3-1-7(2-4-8)12-10(15(18,19)20)5-9(6-11(12)17)22-14-23-13(21)24-25-14/h1-6H,(H4,21,22,23,24,25)
InChIKeyLXOFHIGAUOPYFW-UHFFFAOYSA-N
MW355.27 g/mol
LogP4.09
Rot. Bonds3

About 3-N-[3-fluoro-4-(4-fluorophenyl)-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine

3-N-[3-fluoro-4-(4-fluorophenyl)-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine (PubChem CID 118632506) has the molecular formula C15H10F5N5 and a molecular weight of 355.27 g/mol. Its IUPAC name is 3-N-[3-fluoro-4-(4-fluorophenyl)-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine.

Molecular Properties

Compound Name3-N-[3-fluoro-4-(4-fluorophenyl)-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine
PubChem CID118632506
Molecular FormulaC15H10F5N5
Molecular Weight355.27 g/mol
Exact Mass355.09
IUPAC Name3-N-[3-fluoro-4-(4-fluorophenyl)-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine
SMILESNc1nc(Nc2cc(F)c(-c3ccc(F)cc3)c(C(F)(F)F)c2)n[nH]1
InChIInChI=1S/C15H10F5N5/c16-8-3-1-7(2-4-8)12-10(15(18,19)20)5-9(6-11(12)17)22-14-23-13(21)24-25-14/h1-6H,(H4,21,22,23,24,25)
InChIKeyLXOFHIGAUOPYFW-UHFFFAOYSA-N
XLogP4.09
TPSA79.62 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.27
LogP ≤ 54.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-N-[3-chloro-4-(4-fluorophenyl)-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine
CID 141413826
4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-fluoro-6-(trifluoromethyl)phenyl]benzenesulfonamide
CID 118632576
4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-fluoro-6-(trifluoromethyl)phenyl]benzenesulfinate
CID 118632574
3-N-[3-fluoro-4-(4-methanimidoylphenyl)-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine
CID 118632580
4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-fluoro-6-(trifluoromethyl)phenyl]-N-methylbenzenesulfonamide
CID 85470227
3-N-[4-(4-fluorophenyl)-3-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine
CID 118632483
3-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-fluoro-6-(trifluoromethyl)phenyl]benzenesulfonic acid
CID 141413835
3-N-[3-chloro-4-pyridin-4-yl-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine
CID 141410982
4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-(trifluoromethyl)phenyl]benzenesulfonic acid
CID 118624843
4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-(trifluoromethyl)phenyl]-2-fluorobenzoic acid
CID 90391240
3-N-(4-fluorophenyl)-1H-1,2,4-triazole-3,5-diamine
CID 66490179
3-N-[3-chloro-4-(4-cyclopropylsulfonylphenyl)-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine
CID 118625103

Frequently Asked Questions

What is the IUPAC name of 3-N-[3-fluoro-4-(4-fluorophenyl)-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine?
The IUPAC name of 3-N-[3-fluoro-4-(4-fluorophenyl)-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine (CID 118632506) is 3-N-[3-fluoro-4-(4-fluorophenyl)-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine.
What is the SMILES notation for 3-N-[3-fluoro-4-(4-fluorophenyl)-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine?
The canonical SMILES for 3-N-[3-fluoro-4-(4-fluorophenyl)-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine is Nc1nc(Nc2cc(F)c(-c3ccc(F)cc3)c(C(F)(F)F)c2)n[nH]1.
What is the InChIKey of 3-N-[3-fluoro-4-(4-fluorophenyl)-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine?
The InChIKey is LXOFHIGAUOPYFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10F5N5/c16-8-3-1-7(2-4-8)12-10(15(18,19)20)5-9(6-11(12)17)22-14-23-13(21)24-25-14/h1-6H,(H4,21,22,23,24,25).
What are the key properties of 3-N-[3-fluoro-4-(4-fluorophenyl)-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine?
3-N-[3-fluoro-4-(4-fluorophenyl)-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine has a molecular weight of 355.27 g/mol, XLogP of 4.09, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[3-fluoro-4-(4-fluorophenyl)-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine is sourced from PubChem (CID 118632506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).